BioLiP

PDB

BioLiP

PDB CCD ID:

B7D

Number of entries in BioLiP:

Chemical formula:

C8 H8 Cl3 N3 O4 S2

InChI:

InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1

InChIKey:

LMJSLTNSBFUCMU-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N[C@@H](N2)C(Cl)Cl
CACTVS 3.352	N[S](=O)(=O)c1cc2c(N[C@H](N[S]2(=O)=O)C(Cl)Cl)cc1Cl
ACDLabs 11.02	O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
CACTVS 3.352	N[S](=O)(=O)c1cc2c(N[CH](N[S]2(=O)=O)C(Cl)Cl)cc1Cl
OpenEye OEToolkits 1.7.0	c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl

Name:

(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).